@article {1492,
	title = {XeCu covalent bonding in XeCuF and XeCuCl, characterized by Fourier transform microwave spectroscopy supported by quantum chemical calculations},
	journal = {Journal of the American Chemical Society},
	volume = {128},
	number = {23},
	year = {2006},
	note = {ISI Document Delivery No.: 050PDTimes Cited: 28Cited Reference Count: 64},
	month = {Jun},
	pages = {7613-7621},
	type = {Article},
	abstract = {XeCu covalent bonding has been found in the complexes XeCuF and XeCuCl. The molecules were characterized by Fourier transform microwave spectroscopy, supported by MP2 ab initio calculations. The complexes were prepared by laser ablation of Cu in the presence of Xe and SF6 or Cl-2 and stabilized in supersonic jets of Ar. The rotational constants and centrifugal distortion constants show the XeCu bonds to be short and rigid. The Xe-131, Cu, and Cl nuclear quadrupole coupling constants indicate major redistributions of the electron densities of Xe and CuF or CuCl on complex formation which cannot be accounted for by simple electrostatic effects. The MP2 calculations corroborate the XeCu bond lengths and predict XeCu dissociation energies similar to 50- 60 kJ mol(-1). The latter cannot be accounted for in terms of induction energies. The MP2 calculations also predict valence molecular orbitals with significant shared electron density between Xe and Cu and negative local energy densities at the XeCu bond critical points. All evidence is consistent with XeCu covalent bonding.},
	keywords = {AB-INITIO, DIPOLE MOMENTS, ELECTRIC-RESONANCE METHOD, GAUSSIAN-BASIS SETS, HYPERFINE CONSTANTS, KR, LASER-ABLATION, MOLECULAR CALCULATIONS, ROTATIONAL SPECTRA, VANDERWAALS COMPLEX},
	isbn = {0002-7863},
	url = {<Go to ISI>://000238099500051},
	author = {Michaud, J. M. and Gerry, M. C. L.}
}
@article {823,
	title = {Insights into the xenon-silver halide interaction from a rotational spectroscopic study of XeAgF and XeAgCl},
	journal = {Physical Chemistry Chemical Physics},
	volume = {6},
	number = {13},
	year = {2004},
	note = {ISI Document Delivery No.: 842YUTimes Cited: 25Cited Reference Count: 55},
	month = {Jul},
	pages = {3248-3256},
	type = {Article},
	abstract = {XeAgF and XeAgCl have been prepared by laser ablation of Ag metal in the presence of xenon and SF6 or xenon and Cl-2, respectively. Rotational spectra for 12 isotoporners of XeAgF and 16 isotopomers of XeAgCl have been recorded. Analysis of the spectra indicates that (i) both chemical systems are unusually strongly bound compared to conventional van der Waals complexes, (ii) significant charge rearrangement occurs at the xenon nucleus upon formation of both XeAgF and XeAgCl as shown by the Xe-131 nuclear quadrupole coupling constants and (iii) in both XeAgF and XeAgCl the Xe-Ag distance is small compared to the sum of the Xe van der Waals radius and the Ag+ ionic radius. An ab initio study of the two species has been performed. The combined experimental and theoretical investigations indicate that the Xe-Ag interaction is not easily described, but that there is some evidence for weak chemical bonding.},
	keywords = {BASIS-SETS, CL, COMPLEXES, GROUND-STATE, HYPERFINE CONSTANTS, KR, LASER-ABLATION, MICROWAVE-SPECTRA, MOLECULAR-STRUCTURES, PSEUDOPOTENTIALS},
	isbn = {1463-9076},
	url = {<Go to ISI>://000223041400007},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {540,
	title = {The microwave spectrum and structure of KrAgF},
	journal = {Journal of Molecular Structure},
	volume = {612},
	number = {2-3},
	year = {2002},
	note = {ISI Document Delivery No.: 573UATimes Cited: 22Cited Reference Count: 27Sp. Iss. SI},
	month = {Jul},
	pages = {109-116},
	type = {Article},
	abstract = {The microwave spectrum of KrAgF has been assigned between 8-18 GHz, using a cavity pulsed-jet Fourier transform microwave spectrometer. The structure of the molecule has been calculated from the measured rotational constants of four isotopomers. Values for the Kr-Ag and Ag-F bond lengths of similar to2.594 and similar to1.957 Angstrom respectively have been determined. A small centrifugal distortion constant (similar to0.3 kHz) indicates that the molecule is comparatively rigid. The stretching frequency and dissociation energy of the Kr-Ag bond have been subjected to ab initio calculation at the MP2 level, yieling results of similar to113 cm(-1) and similar to32 kJ mol(-1) respectively. A Mulliken orbital population analysis suggests that the Kr-Ag bond is weakly covalent in nature. All parameters are found to be consistent with trends established for ArMX and KrMX species. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {ab initio calculation, CL, CONSTANTS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, HYPERFINE, KR, microwave spectrum, STABILITY, structure of KrAgF},
	isbn = {0022-2860},
	url = {<Go to ISI>://000176848500006},
	author = {Walker, N. R. and Reynard, L. M. and Gerry, M. C. L.}
}
@article {3571,
	title = {PULSED-BEAM MICROWAVE FOURIER-TRANSFORM MEASUREMENTS ON ISOTOPICALLY SUBSTITUTED VAN-DER-WAALS DIMER NE-OCS},
	journal = {Journal of Molecular Spectroscopy},
	volume = {169},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QD984Times Cited: 12Cited Reference Count: 23},
	month = {Feb},
	pages = {542-554},
	type = {Article},
	abstract = {Pure rotational spectra of seven isotopomers of Ne-OCS (Ne-OCS, Ne-22-OCS, Ne-21-OCS, Ne-(OCS)-O-18, Ne-(OCS)-C-13, Ne-(OCS)-S-34, and Ne-(OCS)-S-33) have been investigated using a pulsed jet cavity microwave Fourier transform spectrometer. Rotational and centrifugal distortion constants have been determined for all species, as well as the nuclear quadrupole coupling constants of S-33 and Ne-21 in Ne-(OCS)-S-33 and Ne-21-OCS, respectively. Harmonic force field analyses have been performed which account for the Variations in the distortion constants between the isotopomers. Effective and ground state average structures have been obtained and are discussed in light of the nuclear quadrupole coupling constants and of dipole moment measurements. The determined coupling constants have provided a means of comparing the effects of perturbation of the electronic structures of both constituents upon complexation. An electrostatic model has been applied to calculate the Ne-21 coupling constants and a possible source of their disagreement with experiment is discussed. (C) 1995 Academic Press, Inc.},
	keywords = {AR, COMPLEXES, DIPOLE-MOMENTS, FORCE-FIELD, INFRARED-ABSORPTION, KR, KR-83, QUADRUPOLE, ROTATIONAL SPECTRUM, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995QD98400022},
	author = {Xu, Y. J. and Gerry, M. C. L.}
}
